Abstract
The cost of pharmaceutical development has increased dramatically in recent years, and many assorted approaches have been developed to decrease both the time and costs associated with bringing a drug to the market. Among these methods is the use of in silico screening of compound databases for potential new lead compounds, commonly referred to as virtual screening (VS). Virtual screening has become an integral part of the early discovery process in pharmaceutical development, readily observed by the large number of methodologies that have been published to date. Other reviews have been published detailing the various types of virtual screening methods in use. This work will review some of the virtual screening approaches and strategies that have been attempted to identify compounds to launch medicinal chemistry campaigns. Understanding trends and drivers in VS should help to set expectations about how and when VS could be used and what it can and cannot deliver and how it can be integrated in a successful screening campaign and used in a complementary fashion to HTS.
Keywords: Virtual screening, structure-based virtual screening, ligand-based virtual screening, similarity searching, hitdirected nearest neighbor searching, hit-lists, data-fusion, data-aggregation
Mini-Reviews in Medicinal Chemistry
Title: Virtual Screening: Are We There Yet?
Volume: 6 Issue: 10
Author(s): Mehran Jalaie and Veerabahu Shanmugasundaram
Affiliation:
Keywords: Virtual screening, structure-based virtual screening, ligand-based virtual screening, similarity searching, hitdirected nearest neighbor searching, hit-lists, data-fusion, data-aggregation
Abstract: The cost of pharmaceutical development has increased dramatically in recent years, and many assorted approaches have been developed to decrease both the time and costs associated with bringing a drug to the market. Among these methods is the use of in silico screening of compound databases for potential new lead compounds, commonly referred to as virtual screening (VS). Virtual screening has become an integral part of the early discovery process in pharmaceutical development, readily observed by the large number of methodologies that have been published to date. Other reviews have been published detailing the various types of virtual screening methods in use. This work will review some of the virtual screening approaches and strategies that have been attempted to identify compounds to launch medicinal chemistry campaigns. Understanding trends and drivers in VS should help to set expectations about how and when VS could be used and what it can and cannot deliver and how it can be integrated in a successful screening campaign and used in a complementary fashion to HTS.
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Cite this article as:
Jalaie Mehran and Shanmugasundaram Veerabahu, Virtual Screening: Are We There Yet?, Mini-Reviews in Medicinal Chemistry 2006; 6 (10) . https://dx.doi.org/10.2174/138955706778560157
DOI https://dx.doi.org/10.2174/138955706778560157 |
Print ISSN 1389-5575 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5607 |
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